ACCESSION: MSBNK-IPB_Halle-PB005785
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2301
COMMENT: CONFIDENCE confident structure

CH$NAME: Indole-3-carboxylic acid
CH$NAME: 1H-indole-3-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₇NO₂
CH$EXACT_MASS: 161.04768
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69867
CH$LINK: COMPTOX DTXSID50227886

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03xu-0900000000-3f9d7c7294f2ea5a6c2c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  116.048 1041.041 103
  117.055 1031.031 102
  118.063 7687.688 767
  118.180 10.010 0
  119.067 700.701 69
  120.069 10.010 0
  134.060 70.070 6
  135.060 10.010 0
  144.043 8448.448 843
  145.046 780.781 77
  146.049 30.030 2
  161.045 20.020 1
  161.951 10.010 0
  161.971 10.010 0
  162.053 10000.000 999
  162.179 10.010 0
  162.321 10.010 0
  162.381 10.010 0
  163.057 770.771 76
  164.058 20.020 1
  254.037 10.010 0
//